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Double-Helix PnLin Chains: Novel Potential Nonlinear Optical Materials

Abstract

The structures, circular dichroism (CD) spectra and nonlinear optical (NLO) responses of a series of inorganic double-helix chains, PnLin (n = 6-12), have been investigated using quantum chemistry method. The P-P and P-Li interactions play a major role in stabilizing the double-helix chains. The distinctive CD spectra of the double-helix frameworks (namely, a sharp negative CD band at short-wavelength region and a positive CD band at long-wavelength region) becomes obvious with increasing the number of the PLi units. The NLO response augments with the length of the double-helix chains, and the contribution of the axial component along the chain direction gradually becomes crucial simultaneously. Synergistic effects, decrease of crucial electron transition energies and charge transfer excitation give rise to the enhanced NLO responses. In Particular, the electronic transitions from the highest occupied molecular orbital to the lowest unoccupied molecular orbital make significant contributions not only to the positive CD bands at the long-wavelength region, but also to the NLO responses of the double-helix PnLin (n = 6-12) chains.

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Publication details

The article was received on 17 Feb 2018, accepted on 05 Apr 2018 and first published on 06 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP01116H
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Double-Helix PnLin Chains: Novel Potential Nonlinear Optical Materials

    Y. Hu, X. Xu, Y. Jiang, G. Zhang, W. Li, X. Sun, W. Q. Tian and Y. Feng, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP01116H

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